[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone

C20H22N6O3 — CID 33223757

IUPAC[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCC(C)n1ncc2cc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cnc21
InChIInChI=1S/C20H22N6O3/c1-14(2)25-19-15(13-22-25)11-16(12-21-19)20(27)24-9-7-23(8-10-24)17-5-3-4-6-18(17)26(28)29/h3-6,11-14H,7-10H2,1-2H3
InChIKeyXOOPXZLBXTZISE-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.88
Rot. Bonds4

About [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone

[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 33223757) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID33223757
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCC(C)n1ncc2cc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cnc21
InChIInChI=1S/C20H22N6O3/c1-14(2)25-19-15(13-22-25)11-16(12-21-19)20(27)24-9-7-23(8-10-24)17-5-3-4-6-18(17)26(28)29/h3-6,11-14H,7-10H2,1-2H3
InChIKeyXOOPXZLBXTZISE-UHFFFAOYSA-N
XLogP2.88
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26782998
1-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 51134139
3,4-dihydro-1H-isoquinolin-2-yl-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 17461214
ethyl 4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazine-1-carboxylate
CID 18132052
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 17482339
methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate
CID 46553401
(3-phenylpyrrolidin-1-yl)-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 146124235
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone (CID 33223757) is [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone is CC(C)n1ncc2cc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cnc21.
What is the InChIKey of [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is XOOPXZLBXTZISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-14(2)25-19-15(13-22-25)11-16(12-21-19)20(27)24-9-7-23(8-10-24)17-5-3-4-6-18(17)26(28)29/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone?
[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 394.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 33223757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).